Information card for entry 7053050

Structure parameters

• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: C1(=NN(C(=O)/C1=N\O)CCO)C
• Title of publication: Synthesis, crystal structures and tautomerism in novel oximes based on hydroxyalkylpyrazolones
• Authors of publication: Belmar, Julio; Quezada, José; Jiménez, Claudio A.; Díaz-Gallifa, Pau; Pasán, Jorge; Ruiz-Pérez, Catalina
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 7
• Pages of publication: 2002
• a: 8.298 ± 0.002 Å
• b: 15.1999 ± 0.0005 Å
• c: 12.458 ± 0.003 Å
• α: 90°
• β: 149.966 ± 0.003°
• γ: 90°
• Cell volume: 786.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No